Alternatives and similar repositories for MolVS

Users that are interested in MolVS are comparing it to the libraries listed below

• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆185Updated this week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆144Updated last year
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆207Updated 9 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆236Updated last month
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆218Updated 3 months ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆140Updated last week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆87Updated 2 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆171Updated last month
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆115Updated 2 years ago
• EBjerrum / rdeditor
  Simple RDKit molecule editor GUI using PySide
  ☆153Updated 5 months ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆148Updated 2 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆104Updated 10 months ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆112Updated 4 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆188Updated 4 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 6 months ago
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆219Updated last year
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆182Updated 3 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆188Updated last month
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆260Updated 7 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆190Updated last year
• connorcoley / scscore
  ☆97Updated 4 years ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆141Updated 6 months ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆132Updated last month
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆163Updated last year
• thsa / datawarrior
  Interactive data analysis and visualisation with chemical intelligence
  ☆116Updated last week
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆237Updated 3 weeks ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆178Updated 3 years ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆128Updated 7 months ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆130Updated 4 months ago
• MolecularAI / ReinventCommunity
  ☆165Updated 3 years ago